2-amino-3-[4-[4-[(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]-3-(trifluoromethyl)phenoxy]phenyl]propanoic acid

C20H15F3N2O6 — CID 67014816

IUPAC2-amino-3-[4-[4-[(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]-3-(trifluoromethyl)phenoxy]phenyl]propanoic acid
SMILESNC(Cc1ccc(Oc2ccc(C=C3OC(=O)NC3=O)c(C(F)(F)F)c2)cc1)C(=O)O
InChIInChI=1S/C20H15F3N2O6/c21-20(22,23)14-9-13(6-3-11(14)8-16-17(26)25-19(29)31-16)30-12-4-1-10(2-5-12)7-15(24)18(27)28/h1-6,8-9,15H,7,24H2,(H,27,28)(H,25,26,29)
InChIKeyJYYLIYMBAQWOHZ-UHFFFAOYSA-N
MW436.34 g/mol
LogP3.06
Rot. Bonds6

About 2-amino-3-[4-[4-[(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]-3-(trifluoromethyl)phenoxy]phenyl]propanoic acid

2-amino-3-[4-[4-[(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]-3-(trifluoromethyl)phenoxy]phenyl]propanoic acid (PubChem CID 67014816) has the molecular formula C20H15F3N2O6 and a molecular weight of 436.34 g/mol. Its IUPAC name is 2-amino-3-[4-[4-[(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]-3-(trifluoromethyl)phenoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-[4-[(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]-3-(trifluoromethyl)phenoxy]phenyl]propanoic acid
PubChem CID67014816
Molecular FormulaC20H15F3N2O6
Molecular Weight436.34 g/mol
Exact Mass436.09
IUPAC Name2-amino-3-[4-[4-[(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]-3-(trifluoromethyl)phenoxy]phenyl]propanoic acid
SMILESNC(Cc1ccc(Oc2ccc(C=C3OC(=O)NC3=O)c(C(F)(F)F)c2)cc1)C(=O)O
InChIInChI=1S/C20H15F3N2O6/c21-20(22,23)14-9-13(6-3-11(14)8-16-17(26)25-19(29)31-16)30-12-4-1-10(2-5-12)7-15(24)18(27)28/h1-6,8-9,15H,7,24H2,(H,27,28)(H,25,26,29)
InChIKeyJYYLIYMBAQWOHZ-UHFFFAOYSA-N
XLogP3.06
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.34
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-amino-3-[4-[4-[(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]-3-(trifluoromethyl)phenoxy]phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-3-[4-[4-[(Z)-(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]phenoxy]-3,5-difluorophenyl]propanoic acid
CID 10363833
methyl (2R)-2-amino-3-[4-[4-[(2-oxo-1H-indol-3-ylidene)methyl]-3-(trifluoromethyl)phenoxy]phenyl]propanoate
CID 91368033
methyl 2-amino-3-[4-[4-[(Z)-(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]-3,5-difluorophenoxy]phenyl]propanoate
CID 10364693
2-amino-3-[4-[4-[(Z)-(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]phenoxy]-2,3-difluorophenyl]propanoic acid
CID 22669075
2-amino-3-[4-(3-fluorophenoxy)phenyl]propanoic acid
CID 146445500
3-[4-[4-[(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]phenoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 67015081
(2S)-2-amino-3-[4-(4-hydroxyphenoxy)phenyl]propanoic acid;trihydroiodide
CID 159230328
2-amino-3-[4-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]propanoic acid
CID 142691235
2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoic acid
CID 10091538
2-amino-3-[4-[4-(diaminomethylidenecarbamoyl)-2-(trifluoromethyl)phenoxy]phenyl]propanoic acid
CID 85065873
2-amino-3-[4-[4-[(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]propanoic acid
CID 69237217
(2S)-2-amino-3-[4-[4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]propanoic acid
CID 59869152

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[4-[(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]-3-(trifluoromethyl)phenoxy]phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-[4-[(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]-3-(trifluoromethyl)phenoxy]phenyl]propanoic acid (CID 67014816) is 2-amino-3-[4-[4-[(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]-3-(trifluoromethyl)phenoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-[4-[(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]-3-(trifluoromethyl)phenoxy]phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-[4-[(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]-3-(trifluoromethyl)phenoxy]phenyl]propanoic acid is NC(Cc1ccc(Oc2ccc(C=C3OC(=O)NC3=O)c(C(F)(F)F)c2)cc1)C(=O)O.
What is the InChIKey of 2-amino-3-[4-[4-[(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]-3-(trifluoromethyl)phenoxy]phenyl]propanoic acid?
The InChIKey is JYYLIYMBAQWOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O6/c21-20(22,23)14-9-13(6-3-11(14)8-16-17(26)25-19(29)31-16)30-12-4-1-10(2-5-12)7-15(24)18(27)28/h1-6,8-9,15H,7,24H2,(H,27,28)(H,25,26,29).
What are the key properties of 2-amino-3-[4-[4-[(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]-3-(trifluoromethyl)phenoxy]phenyl]propanoic acid?
2-amino-3-[4-[4-[(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]-3-(trifluoromethyl)phenoxy]phenyl]propanoic acid has a molecular weight of 436.34 g/mol, XLogP of 3.06, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-[4-[(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]-3-(trifluoromethyl)phenoxy]phenyl]propanoic acid is sourced from PubChem (CID 67014816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).